stk.MoleculeDatabase
- class stk.MoleculeDatabase[source]
Bases:
object
An abstract base class for storing and retrieving molecules.
See also
ConstructedMoleculeDatabase
If you need to store and retrieve
ConstructedMolecule
instances. You can putConstructedMolecule
instances into aMoleculeDatabase
, however, you will only be able to retrieve them as plainMolecule
instances.
Examples
Subclass Implementation
The source code of the subclasses, listed in
molecule_database
, can serve as good examples.Methods
Get the molecule with key from the database.
Get all molecules in the database.
Put molecule into the database.